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FDA-ZINC00057455

 MMsINC code: MMs01725087
Type: Neutral
Formula: C19H29NO
SMILES:   OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.447 g/mol  logS: -3.98231  SlogP: 4.2519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142257  Sterimol/B1: 2.51437  Sterimol/B2: 3.50813  Sterimol/B3: 4.24964
  Sterimol/B4: 9.06102  Sterimol/L: 14.6813 
 
 Surface and Volume Properties
  Accessible surface: 550.566  Positive charged surface: 426.374  Negative charged surface: 124.192  Volume: 314.375
  Hydrophobic surface: 526.912  Hydrophilic surface: 23.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01725088
FDA-ZINC00057455